Minisymposium: MS3D - Interdisciplinary Challenges in Multiscale Materials Modeling
Session Chair
Event TypeMinisymposium
Chemistry and Materials
TimeTuesday, June 2711:00 - 13:00 CEST
DescriptionLarge-scale first-principles simulations play an ever-increasing role in the development of modern materials and occupy a noteworthy share of the world’s supercomputing resources. The underlying models can be remarkably complex and involve e.g. non-linear PDEs or multi-linear algebra. Materials simulation workflows therefore commonly feature a coupling of different physical models balancing various tradeoffs between accuracy and computational cost. Data-driven approaches are well-established to replace the expensive parts of the modeling procedure by cheaper statistical surrogates, but also induce necessary communication between experts at the various physical and modeling scales. Moreover targeting larger and more involved materials requires improvements with respect to the efficiency, robustness and reproducibility of simulations, challenges that can only be tackled in close collaboration between mathematics, computer science and application scientists. With this minisymposium we want to contribute to overcoming interdisciplinary barriers in materials modeling. We invite researchers from the application domain to introduce the current state and open issues of the field. Moreover we will discuss measures related to education, outreach and software infrastructures, which foster multi-disciplinary synergies. For example we will describe community codes, which support research thrusts all the way from model problems to full-scale applications and provide examples of recent successes.